NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4398 8.3049 120.3284 55.5411 32.7594 178.2692 2 K 4.2176 8.3581 123.2709 54.7312 31.5639 174.0974 3 R 4.2001 8.2143 122.8360 55.5710 32.0949 176.6061 4 T 3.8943 8.6901 113.5147 64.9921 67.0606 173.7008 5 W 4.5809 8.1559 131.9509 56.6427 30.4344 175.5665 6 Q 4.1929 7.3133 125.8517 52.5341 28.4132 172.2073 7 P 3.3259 0.0000 0.0000 61.0433 32.3453 176.1683 8 N 4.5096 8.1109 118.7012 52.1342 41.8923 174.6555 9 R 3.9704 8.6621 128.6320 58.9854 30.2307 178.4535 10 R 3.7566 7.9886 117.6930 60.4882 29.8749 177.5665 11 K 3.9636 8.4290 118.6923 58.0236 31.9112 178.0590 12 R 4.2477 8.4676 117.9173 59.9478 30.4613 178.5566 13 A 4.0516 8.8720 120.7592 55.0804 18.0426 179.5439 14 K 4.0771 8.0630 115.9979 59.4235 32.6662 179.3695 15 T 4.0582 8.8753 115.8961 66.1062 68.4287 174.8884 16 H 4.7496 8.4347 113.7568 54.3254 31.5510 172.5751 17 G 4.3053 8.8503 108.8264 46.0442 0.0000 176.9832 18 F 3.0207 8.8531 124.8601 57.1383 42.9336 178.8655 19 R 3.5406 8.4158 118.9956 59.0144 31.2863 178.1091 20 A 3.9406 8.9136 121.1025 55.7415 17.7008 179.8997 21 R 3.8956 8.4556 116.1977 59.4774 29.8389 179.2960 22 M 3.8670 7.3433 117.0268 58.3743 32.1028 178.2044 23 R 3.9922 7.7224 116.7973 58.8437 30.7646 177.3721 24 T 4.0564 6.7683 110.7820 60.9090 68.2111 172.8076 25 P 4.4300 0.0000 0.0000 66.3466 31.1756 178.8212 26 G 3.8543 8.0090 105.3341 45.6378 0.0000 175.4440 27 G 3.6725 8.0980 109.8410 47.0526 0.0000 176.2387 28 R 3.8558 7.8964 119.7767 59.3033 29.5334 179.0121 29 K 4.0478 7.8586 117.8636 59.6663 31.6222 178.7183 30 V 3.6681 7.5476 112.4071 64.5955 31.5643 178.2515 31 L 4.0453 7.3106 118.3398 58.8814 41.6272 178.8896 32 K 3.7003 8.9246 118.1509 59.6620 31.7927 178.2455 33 R 3.9230 9.7707 118.9055 60.2129 30.3556 177.9026 34 R 4.1368 9.5972 119.7452 57.7524 29.8953 178.6494 35 R 3.8440 8.4430 117.2211 59.9275 30.2637 177.7025 36 Q 3.6431 8.1931 114.0912 60.3026 28.8822 177.6033 37 K 3.7882 7.5323 125.7121 57.8527 33.4393 176.6860 38 G 3.7946 8.5588 105.7932 46.3002 0.0000 172.6891 39 R 4.3362 7.7196 116.7840 55.9959 31.4546 176.8653 40 W 4.8950 8.6460 116.4344 57.5333 30.0305 177.5027 41 R 4.6407 7.5823 116.4439 53.5467 29.9732 174.2463 42 L 3.8552 7.9532 119.0733 58.6568 42.5088 177.4841 43 T 4.0537 7.7555 113.1708 61.2942 68.0278 172.7654 44 P 4.3008 0.0000 0.0000 62.3501 31.9792 176.1758 45 A 4.1687 8.5318 125.1280 51.9924 18.9568 176.3697 46 V 4.7772 7.2405 119.8555 60.3413 31.7998 170.2177 47 R 4.7078 7.8077 117.9973 54.5712 32.2475 173.8207 48 K 4.5213 8.2660 119.9900 55.7410 36.0549 177.0410 *49 R 4.1254 8.4122 115.8909 56.5295 30.0213 173.1626 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.30 4.44 0.00 2.03 1.75 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.58 0.00 2 K 8.36 4.22 0.00 1.79 1.74 0.00 1.75 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.34 1.53 7.81 3 R 8.21 4.20 0.00 1.85 1.94 0.00 3.42 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 4 T 8.69 3.89 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 5 W 8.16 4.58 0.00 3.39 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 Q 7.31 4.19 0.00 1.81 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.41 0.00 0.00 0.00 0.00 0.00 2.14 2.19 0.00 7 P 0.00 3.33 0.00 1.94 1.99 0.00 3.45 0.00 0.00 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.21 0.00 8 N 8.11 4.51 0.00 2.59 2.49 0.00 0.00 7.22 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 R 8.66 3.97 0.00 1.90 1.92 0.00 3.22 0.00 0.00 3.28 7.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.71 0.00 10 R 7.99 3.76 0.00 1.87 1.95 0.00 3.19 0.00 0.00 3.26 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.72 0.00 11 K 8.43 3.96 0.00 2.01 1.83 0.00 1.70 0.00 0.00 1.72 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.46 1.58 7.81 12 R 8.47 4.25 0.00 2.13 2.07 0.00 3.46 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.84 0.00 13 A 8.87 4.05 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 K 8.06 4.08 0.00 2.02 1.88 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.57 7.81 15 T 8.88 4.06 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 16 H 8.43 4.75 0.00 3.11 3.30 0.00 5.69 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 8.85 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.85 3.02 0.00 3.20 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 R 8.42 3.54 0.00 1.96 1.95 0.00 3.31 0.00 0.00 3.41 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.90 0.00 20 A 8.91 3.94 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 R 8.46 3.90 0.00 1.57 2.14 0.00 3.28 0.00 0.00 3.15 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.79 0.00 22 M 7.34 3.87 0.00 1.84 2.05 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 1.51 0.00 23 R 7.72 3.99 0.00 1.87 1.98 0.00 3.14 0.00 0.00 3.13 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.62 0.00 24 T 6.77 4.06 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 25 P 0.00 4.43 0.00 2.29 2.26 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 26 G 8.01 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.10 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 R 7.90 3.86 0.00 2.02 1.95 0.00 3.14 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.91 0.00 29 K 7.86 4.05 0.00 1.87 1.87 0.00 1.70 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.53 1.53 7.81 30 V 7.55 3.67 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.99 0.00 0.00 31 L 7.31 4.05 0.00 1.79 1.78 0.67 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.92 3.70 0.00 1.77 1.87 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.52 7.81 33 R 9.77 3.92 0.00 2.05 2.03 0.00 3.18 0.00 0.00 3.10 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 34 R 9.60 4.14 0.00 2.14 1.86 0.00 3.17 0.00 0.00 3.22 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 35 R 8.44 3.84 0.00 1.95 2.00 0.00 3.26 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.91 0.00 36 Q 8.19 3.64 0.00 2.24 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.93 0.00 0.00 0.00 0.00 0.00 2.40 2.57 0.00 37 K 7.53 3.79 0.00 1.75 1.87 0.00 1.92 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.49 1.44 7.81 38 G 8.56 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.72 4.34 0.00 1.90 2.01 0.00 3.22 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 40 W 8.65 4.89 0.00 3.20 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 R 7.58 4.64 0.00 1.79 2.03 0.00 3.27 0.00 0.00 3.27 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.79 0.00 42 L 7.95 3.86 0.00 1.78 1.80 1.03 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.76 4.05 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 44 P 0.00 4.30 0.00 2.09 1.96 0.00 3.81 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.10 0.00 45 A 8.53 4.17 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 V 7.24 4.78 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.99 0.00 0.00 47 R 7.81 4.71 0.00 1.89 1.90 0.00 2.99 0.00 0.00 3.29 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 48 K 8.27 4.52 0.00 1.84 1.82 0.00 1.65 0.00 0.00 1.76 0.00 0.00 2.84 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.30 1.36 7.81 *49 R 8.41 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.